carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole

C11H11N3O2 — CID 176531031

IUPACcarbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole
SMILESCc1ccc(Cc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C10H11N3.CO2/c1-8-2-4-9(5-3-8)6-10-7-11-13-12-10;2-1-3/h2-5,7H,6H2,1H3,(H,11,12,13);
InChIKeyFDYKGQSNVHUIKN-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.12
Rot. Bonds2

About carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole

carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole (PubChem CID 176531031) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole
PubChem CID176531031
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namecarbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole
SMILESCc1ccc(Cc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C10H11N3.CO2/c1-8-2-4-9(5-3-8)6-10-7-11-13-12-10;2-1-3/h2-5,7H,6H2,1H3,(H,11,12,13);
InChIKeyFDYKGQSNVHUIKN-UHFFFAOYSA-N
XLogP1.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole?
The IUPAC name of carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole (CID 176531031) is carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole.
What is the SMILES notation for carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole?
The canonical SMILES for carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole is Cc1ccc(Cc2cn[nH]n2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole?
The InChIKey is FDYKGQSNVHUIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.CO2/c1-8-2-4-9(5-3-8)6-10-7-11-13-12-10;2-1-3/h2-5,7H,6H2,1H3,(H,11,12,13);.
What are the key properties of carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole?
carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole has a molecular weight of 217.23 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole is sourced from PubChem (CID 176531031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).